Guilbaud P - Search Results

1

Modeling Lanthanide Ions in Solution: A Versatile Force Field in Aqueous and Organic Solvents.

Duvail M, Moreno Martinez D, Žiberna L, Guillam E, Dufrêche JF, Guilbaud P. Duvail M, et al. Among authors: guilbaud p. J Chem Theory Comput. 2024 Feb 13;20(3):1282-1292. doi: 10.1021/acs.jctc.3c01162. Epub 2024 Jan 14. J Chem Theory Comput. 2024. PMID: 38221754

2

Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations.

Duvail M, Guilbaud P. Duvail M, et al. Among authors: guilbaud p. Phys Chem Chem Phys. 2011 Apr 7;13(13):5840-7. doi: 10.1039/c0cp02535f. Epub 2011 Feb 15. Phys Chem Chem Phys. 2011. PMID: 21321721

3

Multi-scale modelling of uranyl chloride solutions.

Nguyen TN, Duvail M, Villard A, Molina JJ, Guilbaud P, Dufrêche JF. Nguyen TN, et al. Among authors: guilbaud p. J Chem Phys. 2015 Jan 14;142(2):024501. doi: 10.1063/1.4905008. J Chem Phys. 2015. PMID: 25591366

4

Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approach.

Chen Y, Duvail M, Guilbaud P, Dufrêche JF. Chen Y, et al. Among authors: guilbaud p. Phys Chem Chem Phys. 2017 Mar 8;19(10):7094-7100. doi: 10.1039/c6cp07843e. Phys Chem Chem Phys. 2017. PMID: 28225102

5

The role of curvature effects in liquid-liquid extraction: assessing organic phase mesoscopic properties from MD simulations.

Duvail M, van Damme S, Guilbaud P, Chen Y, Zemb T, Dufrêche JF. Duvail M, et al. Among authors: guilbaud p. Soft Matter. 2017 Aug 23;13(33):5518-5526. doi: 10.1039/c7sm00733g. Soft Matter. 2017. PMID: 28759080

6

Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

Bley M, Duvail M, Guilbaud P, Dufrêche JF. Bley M, et al. Among authors: guilbaud p. J Phys Chem B. 2017 Oct 19;121(41):9647-9658. doi: 10.1021/acs.jpcb.7b04011. Epub 2017 Oct 10. J Phys Chem B. 2017. PMID: 28926709

7

Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations.

Bley M, Duvail M, Guilbaud P, Dufrêche JF. Bley M, et al. Among authors: guilbaud p. J Phys Chem B. 2018 Aug 9;122(31):7726-7736. doi: 10.1021/acs.jpcb.8b04950. Epub 2018 Jul 26. J Phys Chem B. 2018. PMID: 30008221

8

Liquid/liquid interface in periodic boundary condition.

Vatin M, Duvail M, Guilbaud P, Dufrêche JF. Vatin M, et al. Among authors: guilbaud p. Phys Chem Chem Phys. 2021 Jan 21;23(2):1178-1187. doi: 10.1039/d0cp04629a. Phys Chem Chem Phys. 2021. PMID: 33355331

9

Thermodynamics of Malonamide Aggregation Deduced from Molecular Dynamics Simulations.

Vatin M, Duvail M, Guilbaud P, Dufrêche JF. Vatin M, et al. Among authors: guilbaud p. J Phys Chem B. 2021 Apr 8;125(13):3409-3418. doi: 10.1021/acs.jpcb.0c10865. Epub 2021 Mar 30. J Phys Chem B. 2021. PMID: 33784099

10

Force Field Parameterization of Actinyl Molecular Cations Using the 12-6-4 Model.

Moreno Martinez D, Guillaumont D, Guilbaud P. Moreno Martinez D, et al. Among authors: guilbaud p. J Chem Inf Model. 2022 May 23;62(10):2432-2445. doi: 10.1021/acs.jcim.2c00153. Epub 2022 May 10. J Chem Inf Model. 2022. PMID: 35537184

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